Table 3.
Summary of refinement data
| HasA∼HasR∼heme | HasA∼HasR | HasA∼HasR-I671G∼heme | |
|---|---|---|---|
| Refinement | |||
| Resolution, Å | 49.2–2.7 (2.73–2.70) | 49.4–3.0 (3.03–3.0) | 39.2–2.8 (2.83–2.80) |
| No. of reflections | 99,334 (2,329) | 77,295 (2,431) | 92,482 (2,123) |
| Completeness, % | 95.03 (71) | 99.17 (93) | 98.1 (71) |
| Rwork, % | 23.7 (34.9) | 21.4 (37.4) | 22.6 (46.6) |
| Rfree*, % | 27.3 (38.4) | 24.3 (39.1) | 26.2 (48.3) |
| Model composition | |||
| Protein residues | 1,850 | 1,850 | 1,850 |
| Heme atoms | 86 | 0 | 86 |
| Water molecules | 58 | 19 | 13 |
| B-factors | |||
| Protein | 93.5 | 80.2 | 110.6 |
| Heme | 84.6 | — | 120.4 |
| Deviation from ideal values | |||
| Bond lengths, Å | 0.010 | 0.010 | 0.006 |
| Residues with bad bond lengths†, % | 0 | 0.05 | 0 |
| Bond angles, ° | 0.61 | 1.27 | 1.08 |
| Residues with bad bond angles†, % | 0.22 | 0.71 | 0.550 |
| Ramachandran plot† | |||
| Favored regions, % | 92.4 | 89.6 | 89.7 |
| Allowed regions, % | 99.2 | 99.5 | 99.1 |
Values in parentheses refer to the highest resolution shell.
*Calculated with 5% of the reflections.
†As determined by MOLPROBITY (41).